REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1opb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKDQNGTWEM ESNENFEGYM KALDIDFATR KIAVRLTQTK IIVQDGDNFK DATA SEQUENCE TKTNSTFRNY DLDFTVGVEF DEHTKGLDGR NVKTLVTWEG NTLVCVQKGE DATA SEQUENCE KENRGWKQWV EGDKLYLELT CGDQVCRQVF KKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.130 174.700 -0.951 0.000 1.109 1 T CA 0.000 60.994 62.100 -1.843 0.000 1.349 1 T CB 0.000 68.281 68.868 -0.978 0.000 0.612 2 K N 0.762 120.763 120.400 -0.665 0.000 2.685 2 K HA 0.278 4.598 4.320 0.000 0.000 0.290 2 K C -2.123 174.565 176.600 0.147 0.000 1.018 2 K CA -0.716 55.514 56.287 -0.095 0.000 0.860 2 K CB 2.615 35.158 32.500 0.072 0.000 1.498 2 K HN 0.730 nan 8.250 nan 0.000 0.390 3 D N 2.207 122.698 120.400 0.152 0.000 2.295 3 D HA 0.172 4.812 4.640 0.000 0.000 0.248 3 D C -0.101 176.373 176.300 0.291 0.000 1.154 3 D CA 0.333 54.441 54.000 0.180 0.000 0.857 3 D CB 0.971 41.843 40.800 0.120 0.000 1.117 3 D HN 0.311 nan 8.370 nan 0.000 0.468 4 Q N 2.224 122.222 119.800 0.331 0.000 2.139 4 Q HA 0.121 4.461 4.340 0.000 0.000 0.219 4 Q C -0.404 175.877 176.000 0.468 0.000 0.805 4 Q CA -0.438 55.606 55.803 0.403 0.000 1.024 4 Q CB 0.345 29.322 28.738 0.397 0.000 1.163 4 Q HN 0.388 nan 8.270 nan 0.000 0.485 5 N N 1.134 120.014 118.700 0.299 0.000 2.458 5 N HA 0.324 5.065 4.740 0.000 0.000 0.258 5 N C 0.082 175.720 175.510 0.213 0.000 1.219 5 N CA 1.154 54.324 53.050 0.200 0.000 0.902 5 N CB 0.744 39.266 38.487 0.060 0.000 1.076 5 N HN 0.300 nan 8.380 nan 0.000 0.455 6 G N -0.057 108.814 108.800 0.119 0.000 2.368 6 G HA2 0.118 4.078 3.960 0.000 0.000 0.302 6 G HA3 0.118 4.078 3.960 0.000 0.000 0.302 6 G C -1.456 173.284 174.900 -0.268 0.000 1.329 6 G CA -0.961 43.988 45.100 -0.252 0.000 0.935 6 G HN 0.402 nan 8.290 nan 0.000 0.590 7 T N 0.698 114.987 114.554 -0.442 0.000 2.758 7 T HA 0.603 4.954 4.350 0.000 0.000 0.285 7 T C -1.124 173.362 174.700 -0.357 0.000 0.981 7 T CA 0.081 62.049 62.100 -0.220 0.000 0.965 7 T CB 0.799 69.590 68.868 -0.128 0.000 0.927 7 T HN 0.468 nan 8.240 nan 0.000 0.448 8 W N 1.705 122.992 121.300 -0.022 0.000 2.656 8 W HA 0.489 5.149 4.660 0.000 0.000 0.327 8 W C 0.088 176.704 176.519 0.161 0.000 1.041 8 W CA -0.887 56.474 57.345 0.027 0.000 1.229 8 W CB 1.049 30.454 29.460 -0.092 0.000 1.397 8 W HN 0.528 nan 8.180 nan 0.000 0.479 9 E N 3.302 123.719 120.200 0.361 0.000 2.151 9 E HA 0.294 4.644 4.350 0.000 0.000 0.275 9 E C -0.254 176.433 176.600 0.145 0.000 0.936 9 E CA -1.082 55.461 56.400 0.238 0.000 0.777 9 E CB 1.783 31.536 29.700 0.089 0.000 1.108 9 E HN 0.441 nan 8.360 nan 0.000 0.401 10 M N 3.249 122.806 119.600 -0.072 0.000 2.260 10 M HA -0.073 4.407 4.480 0.000 0.000 0.348 10 M C 0.218 176.308 176.300 -0.351 0.000 1.342 10 M CA 0.894 55.820 55.300 -0.624 0.000 1.040 10 M CB 0.425 32.616 32.600 -0.683 0.000 1.810 10 M HN 0.485 nan 8.290 nan 0.000 0.453 11 E N 2.002 121.972 120.200 -0.384 0.000 2.541 11 E HA 0.186 4.536 4.350 0.000 0.000 0.219 11 E C -0.402 176.058 176.600 -0.233 0.000 0.922 11 E CA 0.155 56.417 56.400 -0.229 0.000 1.095 11 E CB 0.963 30.571 29.700 -0.154 0.000 1.112 11 E HN 0.666 nan 8.360 nan 0.000 0.516 12 S N 0.628 116.135 115.700 -0.323 0.000 2.547 12 S HA 0.577 5.047 4.470 0.000 0.000 0.270 12 S C -1.916 172.500 174.600 -0.307 0.000 1.150 12 S CA -0.728 57.326 58.200 -0.244 0.000 0.850 12 S CB 1.353 64.443 63.200 -0.183 0.000 1.118 12 S HN -0.027 nan 8.310 nan 0.000 0.461 13 N N 2.104 120.677 118.700 -0.212 0.000 2.812 13 N HA 0.245 4.985 4.740 0.000 0.000 0.262 13 N C -1.955 173.503 175.510 -0.087 0.000 1.241 13 N CA -0.135 52.787 53.050 -0.213 0.000 0.854 13 N CB 1.515 39.831 38.487 -0.284 0.000 1.506 13 N HN 0.743 nan 8.380 nan 0.000 0.576 14 E N 1.409 121.584 120.200 -0.042 0.000 2.166 14 E HA 0.286 4.636 4.350 0.000 0.000 0.275 14 E C -0.195 176.445 176.600 0.067 0.000 0.941 14 E CA -0.705 55.704 56.400 0.015 0.000 0.784 14 E CB 1.187 30.897 29.700 0.016 0.000 1.115 14 E HN 0.533 nan 8.360 nan 0.000 0.399 15 N N 2.104 120.859 118.700 0.092 0.000 2.735 15 N HA -0.250 4.490 4.740 0.000 0.000 0.248 15 N C -0.099 175.538 175.510 0.212 0.000 1.083 15 N CA 0.226 53.349 53.050 0.121 0.000 0.703 15 N CB -1.173 37.373 38.487 0.097 0.000 1.005 15 N HN 0.550 nan 8.380 nan 0.000 0.550 16 F N 0.913 120.885 119.950 0.036 0.000 2.171 16 F HA -0.002 4.525 4.527 0.000 0.000 0.300 16 F C 2.146 178.007 175.800 0.101 0.000 1.090 16 F CA 2.051 60.097 58.000 0.076 0.000 1.293 16 F CB -0.392 38.627 39.000 0.032 0.000 1.013 16 F HN 0.474 nan 8.300 nan 0.000 0.486 17 E N -0.374 119.859 120.200 0.054 0.000 2.077 17 E HA -0.096 4.255 4.350 0.000 0.000 0.193 17 E C 2.494 179.065 176.600 -0.050 0.000 0.989 17 E CA 1.497 57.850 56.400 -0.079 0.000 0.800 17 E CB -0.828 28.850 29.700 -0.037 0.000 0.746 17 E HN 0.398 nan 8.360 nan 0.000 0.452 18 G N -0.390 108.429 108.800 0.031 0.000 2.418 18 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 18 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 18 G C 1.446 176.380 174.900 0.057 0.000 1.158 18 G CA 0.930 46.055 45.100 0.042 0.000 0.771 18 G HN 0.428 nan 8.290 nan 0.000 0.545 19 Y N 1.043 121.332 120.300 -0.019 0.000 2.181 19 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 19 Y C 2.837 178.677 175.900 -0.099 0.000 1.146 19 Y CA 1.769 59.859 58.100 -0.016 0.000 1.164 19 Y CB -0.180 38.324 38.460 0.074 0.000 0.982 19 Y HN 0.143 nan 8.280 nan 0.000 0.515 20 M N -0.168 119.254 119.600 -0.297 0.000 2.213 20 M HA -0.216 4.264 4.480 0.000 0.000 0.263 20 M C 2.267 178.400 176.300 -0.278 0.000 1.062 20 M CA 1.730 56.782 55.300 -0.412 0.000 1.105 20 M CB -0.289 32.040 32.600 -0.452 0.000 1.385 20 M HN 0.165 nan 8.290 nan 0.000 0.417 21 K N 0.404 120.694 120.400 -0.183 0.000 2.057 21 K HA -0.068 4.252 4.320 0.000 0.000 0.206 21 K C 1.994 178.526 176.600 -0.114 0.000 1.050 21 K CA 1.278 57.498 56.287 -0.112 0.000 0.935 21 K CB -0.071 32.393 32.500 -0.060 0.000 0.715 21 K HN 0.271 nan 8.250 nan 0.000 0.439 22 A N 0.967 123.711 122.820 -0.127 0.000 2.019 22 A HA -0.113 4.207 4.320 0.000 0.000 0.219 22 A C 1.814 179.303 177.584 -0.158 0.000 1.164 22 A CA 1.141 53.110 52.037 -0.112 0.000 0.644 22 A CB -0.447 18.503 19.000 -0.083 0.000 0.805 22 A HN 0.261 nan 8.150 nan 0.000 0.449 23 L N -0.654 120.416 121.223 -0.255 0.000 2.599 23 L HA -0.015 4.325 4.340 0.000 0.000 0.230 23 L C -0.186 176.594 176.870 -0.150 0.000 1.141 23 L CA 0.370 55.068 54.840 -0.237 0.000 0.877 23 L CB -0.544 41.300 42.059 -0.357 0.000 1.009 23 L HN 0.398 nan 8.230 nan 0.000 0.447 24 D N -0.091 120.236 120.400 -0.121 0.000 2.945 24 D HA -0.191 4.449 4.640 0.000 0.000 0.225 24 D C 0.198 176.457 176.300 -0.069 0.000 1.158 24 D CA 0.699 54.654 54.000 -0.075 0.000 0.805 24 D CB -1.670 39.098 40.800 -0.053 0.000 1.098 24 D HN 0.308 nan 8.370 nan 0.000 0.426 25 I N 2.089 122.599 120.570 -0.100 0.000 2.588 25 I HA -0.043 4.128 4.170 0.000 0.000 0.283 25 I C 1.403 177.496 176.117 -0.039 0.000 1.119 25 I CA -0.082 61.172 61.300 -0.077 0.000 1.419 25 I CB 0.500 38.427 38.000 -0.121 0.000 1.394 25 I HN -0.003 nan 8.210 nan 0.000 0.562 26 D N 5.636 126.037 120.400 0.001 0.000 2.399 26 D HA -0.131 4.509 4.640 0.000 0.000 0.241 26 D C 1.002 177.342 176.300 0.066 0.000 1.133 26 D CA -0.261 53.769 54.000 0.049 0.000 0.890 26 D CB 0.964 41.802 40.800 0.063 0.000 1.201 26 D HN 0.535 nan 8.370 nan 0.000 0.432 27 F N 2.199 122.127 119.950 -0.036 0.000 2.063 27 F HA -0.324 4.203 4.527 0.000 0.000 0.298 27 F C 2.388 178.163 175.800 -0.043 0.000 1.105 27 F CA 2.810 60.786 58.000 -0.040 0.000 1.215 27 F CB -0.364 38.618 39.000 -0.030 0.000 0.972 27 F HN 0.531 nan 8.300 nan 0.000 0.483 28 A N -0.799 122.085 122.820 0.106 0.000 1.873 28 A HA -0.156 4.165 4.320 0.000 0.000 0.215 28 A C 2.164 179.680 177.584 -0.113 0.000 1.186 28 A CA 2.213 54.245 52.037 -0.008 0.000 0.616 28 A CB -1.429 17.627 19.000 0.094 0.000 0.823 28 A HN 0.469 nan 8.150 nan 0.000 0.442 29 T N -0.171 114.359 114.554 -0.041 0.000 2.788 29 T HA -0.128 4.222 4.350 0.000 0.000 0.268 29 T C 2.038 176.655 174.700 -0.139 0.000 1.044 29 T CA 1.468 63.551 62.100 -0.028 0.000 1.139 29 T CB -0.236 68.699 68.868 0.111 0.000 0.867 29 T HN 0.490 nan 8.240 nan 0.000 0.454 30 R N 0.885 121.282 120.500 -0.172 0.000 2.066 30 R HA -0.000 4.340 4.340 0.000 0.000 0.232 30 R C 2.537 178.679 176.300 -0.262 0.000 1.131 30 R CA 0.874 56.840 56.100 -0.225 0.000 0.955 30 R CB -0.137 30.020 30.300 -0.237 0.000 0.851 30 R HN 0.186 nan 8.270 nan 0.000 0.432 31 K N 0.703 120.883 120.400 -0.366 0.000 2.097 31 K HA -0.118 4.202 4.320 0.000 0.000 0.206 31 K C 2.040 178.487 176.600 -0.254 0.000 1.049 31 K CA 1.187 57.264 56.287 -0.350 0.000 0.933 31 K CB -0.305 31.909 32.500 -0.478 0.000 0.717 31 K HN 0.103 nan 8.250 nan 0.000 0.442 32 I N 1.005 121.395 120.570 -0.300 0.000 2.286 32 I HA -0.177 3.993 4.170 0.000 0.000 0.245 32 I C 2.295 178.250 176.117 -0.271 0.000 1.104 32 I CA 1.156 62.244 61.300 -0.353 0.000 1.397 32 I CB -0.614 37.001 38.000 -0.641 0.000 1.072 32 I HN 0.048 nan 8.210 nan 0.000 0.417 33 A N -0.439 122.263 122.820 -0.197 0.000 1.873 33 A HA -0.154 4.166 4.320 0.000 0.000 0.215 33 A C 2.488 180.164 177.584 0.153 0.000 1.186 33 A CA 1.659 53.713 52.037 0.029 0.000 0.616 33 A CB -1.226 17.826 19.000 0.087 0.000 0.823 33 A HN 0.250 nan 8.150 nan 0.000 0.442 34 V N 1.323 121.293 119.914 0.094 0.000 2.828 34 V HA -0.213 3.907 4.120 0.000 0.000 0.260 34 V C 2.392 178.530 176.094 0.074 0.000 1.101 34 V CA 2.320 64.722 62.300 0.170 0.000 1.123 34 V CB -0.806 31.046 31.823 0.047 0.000 0.704 34 V HN 0.801 nan 8.190 nan 0.000 0.493 35 R N -0.783 119.722 120.500 0.007 0.000 2.334 35 R HA 0.251 4.592 4.340 0.000 0.000 0.216 35 R C 0.318 176.608 176.300 -0.016 0.000 0.905 35 R CA -0.098 55.991 56.100 -0.018 0.000 1.064 35 R CB -0.158 30.115 30.300 -0.045 0.000 1.046 35 R HN 0.418 nan 8.270 nan 0.000 0.508 36 L N 1.964 123.190 121.223 0.005 0.000 2.334 36 L HA 0.334 4.674 4.340 0.000 0.000 0.277 36 L C -0.062 176.799 176.870 -0.015 0.000 1.075 36 L CA -0.896 53.948 54.840 0.008 0.000 0.804 36 L CB 1.754 43.841 42.059 0.047 0.000 1.174 36 L HN -0.012 nan 8.230 nan 0.000 0.438 37 T N 2.066 116.609 114.554 -0.019 0.000 2.919 37 T HA 0.187 4.537 4.350 0.000 0.000 0.302 37 T C -0.104 174.591 174.700 -0.008 0.000 1.031 37 T CA -0.266 61.809 62.100 -0.041 0.000 1.127 37 T CB 0.678 69.531 68.868 -0.026 0.000 0.952 37 T HN 0.489 nan 8.240 nan 0.000 0.540 38 Q N 0.976 120.764 119.800 -0.020 0.000 2.345 38 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 38 Q C -0.754 175.360 176.000 0.191 0.000 1.054 38 Q CA -0.815 55.039 55.803 0.085 0.000 0.835 38 Q CB 2.170 30.965 28.738 0.095 0.000 1.339 38 Q HN 0.547 nan 8.270 nan 0.000 0.447 39 T N 1.561 116.233 114.554 0.198 0.000 2.861 39 T HA 0.437 4.787 4.350 0.000 0.000 0.287 39 T C -1.000 173.791 174.700 0.151 0.000 1.003 39 T CA -0.750 61.479 62.100 0.215 0.000 0.977 39 T CB 1.504 70.446 68.868 0.123 0.000 0.996 39 T HN 0.314 nan 8.240 nan 0.000 0.448 40 K N 2.947 123.406 120.400 0.098 0.000 2.323 40 K HA 0.642 4.962 4.320 0.000 0.000 0.259 40 K C -1.201 175.454 176.600 0.093 0.000 0.947 40 K CA -0.688 55.574 56.287 -0.042 0.000 0.819 40 K CB 0.899 33.140 32.500 -0.431 0.000 1.109 40 K HN 0.534 nan 8.250 nan 0.000 0.429 41 I N 5.678 126.288 120.570 0.066 0.000 2.377 41 I HA 0.390 4.560 4.170 0.000 0.000 0.293 41 I C -0.448 175.726 176.117 0.095 0.000 0.987 41 I CA -0.752 60.601 61.300 0.089 0.000 1.185 41 I CB 1.496 39.518 38.000 0.036 0.000 1.341 41 I HN 0.461 nan 8.210 nan 0.000 0.455 42 I N 6.545 127.209 120.570 0.156 0.000 2.466 42 I HA 0.389 4.559 4.170 0.000 0.000 0.289 42 I C -0.860 175.305 176.117 0.080 0.000 1.026 42 I CA -0.804 60.580 61.300 0.139 0.000 1.078 42 I CB 2.191 40.328 38.000 0.228 0.000 1.249 42 I HN 0.159 nan 8.210 nan 0.000 0.429 43 V N 6.151 126.066 119.914 0.002 0.000 2.384 43 V HA 0.371 4.492 4.120 0.000 0.000 0.287 43 V C -0.291 175.701 176.094 -0.169 0.000 1.020 43 V CA -0.497 61.767 62.300 -0.060 0.000 0.850 43 V CB 1.598 33.386 31.823 -0.059 0.000 0.987 43 V HN 0.729 nan 8.190 nan 0.000 0.436 44 Q N 3.249 122.905 119.800 -0.241 0.000 2.363 44 Q HA 0.397 4.737 4.340 0.000 0.000 0.265 44 Q C -1.494 174.328 176.000 -0.296 0.000 1.032 44 Q CA -0.511 54.996 55.803 -0.494 0.000 0.746 44 Q CB 1.517 29.863 28.738 -0.654 0.000 1.237 44 Q HN 0.826 nan 8.270 nan 0.000 0.475 45 D N 3.576 123.830 120.400 -0.244 0.000 2.477 45 D HA 0.445 5.085 4.640 0.000 0.000 0.239 45 D C 0.777 177.014 176.300 -0.106 0.000 1.102 45 D CA 0.994 54.913 54.000 -0.134 0.000 0.901 45 D CB 0.480 41.225 40.800 -0.093 0.000 1.026 45 D HN 0.831 nan 8.370 nan 0.000 0.515 46 G N 4.398 113.147 108.800 -0.085 0.000 2.675 46 G HA2 -0.365 3.596 3.960 0.000 0.000 0.312 46 G HA3 -0.365 3.596 3.960 0.000 0.000 0.312 46 G C 0.779 175.707 174.900 0.048 0.000 1.186 46 G CA 0.566 45.661 45.100 -0.009 0.000 0.965 46 G HN 0.609 nan 8.290 nan 0.000 0.548 47 D N 1.642 122.104 120.400 0.103 0.000 2.369 47 D HA 0.142 4.783 4.640 0.000 0.000 0.211 47 D C 0.534 176.963 176.300 0.215 0.000 1.077 47 D CA 0.178 54.320 54.000 0.237 0.000 0.842 47 D CB -0.408 40.525 40.800 0.221 0.000 0.947 47 D HN 0.529 nan 8.370 nan 0.000 0.509 48 N N -0.138 118.590 118.700 0.048 0.000 2.419 48 N HA 0.384 5.124 4.740 0.000 0.000 0.277 48 N C -1.382 174.043 175.510 -0.142 0.000 1.006 48 N CA -0.481 52.563 53.050 -0.011 0.000 0.923 48 N CB 0.933 39.391 38.487 -0.049 0.000 1.140 48 N HN -0.105 nan 8.380 nan 0.000 0.488 49 F N 1.146 120.851 119.950 -0.407 0.000 2.520 49 F HA 0.460 4.987 4.527 0.000 0.000 0.322 49 F C 0.192 175.686 175.800 -0.510 0.000 1.103 49 F CA -0.762 56.926 58.000 -0.520 0.000 0.926 49 F CB 1.762 40.195 39.000 -0.945 0.000 1.154 49 F HN 0.079 nan 8.300 nan 0.000 0.453 50 K N 2.076 122.399 120.400 -0.129 0.000 2.450 50 K HA 0.524 4.844 4.320 0.000 0.000 0.257 50 K C -0.677 175.894 176.600 -0.048 0.000 0.953 50 K CA -0.657 55.566 56.287 -0.106 0.000 0.844 50 K CB 1.934 34.384 32.500 -0.082 0.000 1.103 50 K HN 0.734 nan 8.250 nan 0.000 0.429 51 T N 0.047 114.580 114.554 -0.036 0.000 2.908 51 T HA 0.552 4.903 4.350 0.000 0.000 0.290 51 T C -0.666 174.024 174.700 -0.017 0.000 1.034 51 T CA -0.982 61.118 62.100 0.000 0.000 1.010 51 T CB 1.681 70.569 68.868 0.034 0.000 1.068 51 T HN 0.356 nan 8.240 nan 0.000 0.481 52 K N 1.500 121.893 120.400 -0.011 0.000 2.507 52 K HA 0.550 4.870 4.320 0.000 0.000 0.251 52 K C -1.219 175.386 176.600 0.008 0.000 0.943 52 K CA -0.772 55.511 56.287 -0.006 0.000 0.794 52 K CB 2.434 34.934 32.500 -0.000 0.000 1.188 52 K HN 0.684 nan 8.250 nan 0.000 0.428 53 T N 2.470 117.047 114.554 0.040 0.000 2.809 53 T HA 0.349 4.699 4.350 0.000 0.000 0.296 53 T C -0.625 174.133 174.700 0.096 0.000 1.015 53 T CA -0.856 61.279 62.100 0.058 0.000 0.954 53 T CB 0.389 69.303 68.868 0.076 0.000 0.950 53 T HN 0.369 nan 8.240 nan 0.000 0.450 54 N N 2.034 120.787 118.700 0.088 0.000 2.430 54 N HA 0.768 5.508 4.740 0.000 0.000 0.298 54 N C -0.458 175.113 175.510 0.102 0.000 1.130 54 N CA -0.655 52.447 53.050 0.088 0.000 0.894 54 N CB 1.984 40.511 38.487 0.066 0.000 1.209 54 N HN 0.726 nan 8.380 nan 0.000 0.503 55 S N -2.320 113.444 115.700 0.106 0.000 2.588 55 S HA 0.309 4.779 4.470 0.000 0.000 0.269 55 S C 0.747 175.419 174.600 0.120 0.000 1.157 55 S CA -0.437 57.832 58.200 0.115 0.000 0.824 55 S CB 0.632 63.923 63.200 0.150 0.000 1.126 55 S HN 0.490 nan 8.310 nan 0.000 0.464 56 T N -0.569 114.057 114.554 0.120 0.000 2.833 56 T HA -0.045 4.305 4.350 0.000 0.000 0.269 56 T C 1.382 176.190 174.700 0.179 0.000 1.054 56 T CA 1.318 63.489 62.100 0.119 0.000 1.135 56 T CB -0.664 68.262 68.868 0.096 0.000 0.869 56 T HN 0.547 nan 8.240 nan 0.000 0.466 57 F N 2.489 122.463 119.950 0.040 0.000 2.053 57 F HA 0.355 4.882 4.527 0.000 0.000 0.292 57 F C 1.169 176.999 175.800 0.050 0.000 1.125 57 F CA 0.382 58.407 58.000 0.041 0.000 1.193 57 F CB 0.037 39.063 39.000 0.044 0.000 0.996 57 F HN 0.078 nan 8.300 nan 0.000 0.470 58 R N -0.132 120.382 120.500 0.023 0.000 2.680 58 R HA 0.317 4.657 4.340 0.000 0.000 0.269 58 R C -1.593 174.741 176.300 0.057 0.000 1.026 58 R CA -0.636 55.405 56.100 -0.097 0.000 0.889 58 R CB 1.442 31.561 30.300 -0.302 0.000 1.241 58 R HN 0.241 nan 8.270 nan 0.000 0.463 59 N N 0.322 119.058 118.700 0.060 0.000 2.525 59 N HA 0.407 5.147 4.740 0.000 0.000 0.288 59 N C -1.910 173.712 175.510 0.187 0.000 1.242 59 N CA -0.586 52.528 53.050 0.106 0.000 0.905 59 N CB 1.551 40.075 38.487 0.061 0.000 1.258 59 N HN 0.328 nan 8.380 nan 0.000 0.551 60 Y N 0.584 120.908 120.300 0.041 0.000 2.362 60 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 60 Y C -1.897 174.030 175.900 0.045 0.000 1.083 60 Y CA -0.840 57.290 58.100 0.050 0.000 1.073 60 Y CB 1.146 39.645 38.460 0.065 0.000 1.211 60 Y HN 0.505 nan 8.280 nan 0.000 0.433 61 D N 5.014 125.152 120.400 -0.436 0.000 2.256 61 D HA 0.579 5.219 4.640 0.000 0.000 0.246 61 D C -1.615 174.434 176.300 -0.418 0.000 1.042 61 D CA -0.172 53.653 54.000 -0.291 0.000 0.841 61 D CB 2.309 43.012 40.800 -0.161 0.000 1.223 61 D HN 0.443 nan 8.370 nan 0.000 0.470 62 L N 2.138 123.265 121.223 -0.160 0.000 2.516 62 L HA 0.431 4.771 4.340 0.000 0.000 0.267 62 L C -1.737 175.184 176.870 0.086 0.000 0.957 62 L CA -0.446 54.405 54.840 0.018 0.000 0.860 62 L CB 2.009 44.202 42.059 0.224 0.000 1.265 62 L HN 0.145 nan 8.230 nan 0.000 0.403 63 D N 4.537 124.959 120.400 0.036 0.000 2.350 63 D HA 0.797 5.437 4.640 0.000 0.000 0.245 63 D C -1.071 175.153 176.300 -0.126 0.000 1.036 63 D CA 0.481 54.414 54.000 -0.111 0.000 0.848 63 D CB 1.697 42.429 40.800 -0.112 0.000 1.307 63 D HN 0.332 nan 8.370 nan 0.000 0.469 64 F N -2.067 117.767 119.950 -0.193 0.000 2.770 64 F HA 0.573 5.100 4.527 0.000 0.000 0.313 64 F C -1.181 174.554 175.800 -0.108 0.000 1.154 64 F CA -0.996 56.777 58.000 -0.378 0.000 0.923 64 F CB 1.005 39.759 39.000 -0.411 0.000 1.301 64 F HN 0.002 nan 8.300 nan 0.000 0.449 65 T N 2.036 116.660 114.554 0.116 0.000 2.792 65 T HA 0.544 4.894 4.350 0.000 0.000 0.280 65 T C -0.507 174.344 174.700 0.252 0.000 0.990 65 T CA -0.663 61.536 62.100 0.164 0.000 0.960 65 T CB 1.705 70.621 68.868 0.080 0.000 0.939 65 T HN 0.654 nan 8.240 nan 0.000 0.439 66 V N 3.153 123.239 119.914 0.286 0.000 2.617 66 V HA 0.325 4.445 4.120 0.000 0.000 0.304 66 V C 1.612 177.789 176.094 0.138 0.000 1.040 66 V CA 1.528 63.939 62.300 0.185 0.000 1.149 66 V CB 0.284 32.232 31.823 0.209 0.000 0.914 66 V HN 1.281 nan 8.190 nan 0.000 0.487 67 G N 3.668 112.516 108.800 0.079 0.000 2.162 67 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 67 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 67 G C -0.040 174.907 174.900 0.079 0.000 0.976 67 G CA 0.075 45.217 45.100 0.070 0.000 0.655 67 G HN 0.874 nan 8.290 nan 0.000 0.533 68 V N 1.028 121.009 119.914 0.112 0.000 2.378 68 V HA 0.461 4.581 4.120 0.000 0.000 0.288 68 V C 0.520 176.733 176.094 0.198 0.000 1.016 68 V CA -0.811 61.563 62.300 0.125 0.000 0.840 68 V CB 1.688 33.579 31.823 0.114 0.000 0.994 68 V HN 0.442 nan 8.190 nan 0.000 0.431 69 E N 4.335 124.618 120.200 0.138 0.000 2.398 69 E HA 0.424 4.774 4.350 0.000 0.000 0.263 69 E C -1.017 175.726 176.600 0.239 0.000 1.046 69 E CA -0.141 56.329 56.400 0.117 0.000 0.908 69 E CB 0.737 30.447 29.700 0.017 0.000 0.963 69 E HN 0.569 nan 8.360 nan 0.000 0.431 70 F N 0.322 120.257 119.950 -0.025 0.000 2.711 70 F HA 0.412 4.939 4.527 0.000 0.000 0.313 70 F C -1.432 174.341 175.800 -0.045 0.000 1.141 70 F CA -1.346 56.648 58.000 -0.010 0.000 0.941 70 F CB 0.966 39.978 39.000 0.020 0.000 1.349 70 F HN 0.135 nan 8.300 nan 0.000 0.464 71 D N 1.898 122.323 120.400 0.041 0.000 2.317 71 D HA 0.179 4.819 4.640 0.000 0.000 0.234 71 D C -1.019 175.058 176.300 -0.372 0.000 1.112 71 D CA 0.048 53.948 54.000 -0.167 0.000 0.840 71 D CB 1.972 42.782 40.800 0.015 0.000 1.078 71 D HN 0.705 nan 8.370 nan 0.000 0.486 72 E N 2.294 122.183 120.200 -0.519 0.000 2.171 72 E HA 0.173 4.523 4.350 0.000 0.000 0.271 72 E C -0.894 175.415 176.600 -0.486 0.000 0.916 72 E CA -0.718 55.452 56.400 -0.384 0.000 0.774 72 E CB 0.934 30.531 29.700 -0.171 0.000 1.128 72 E HN 0.418 nan 8.360 nan 0.000 0.403 73 H N 3.453 122.616 119.070 0.154 0.000 2.685 73 H HA 0.133 4.689 4.556 0.000 0.000 0.307 73 H C -0.225 175.222 175.328 0.198 0.000 1.017 73 H CA -0.497 55.627 56.048 0.128 0.000 1.237 73 H CB 1.070 30.895 29.762 0.105 0.000 1.409 73 H HN 0.445 nan 8.280 nan 0.000 0.488 74 T N 0.891 115.574 114.554 0.214 0.000 4.320 74 T HA 0.038 4.388 4.350 0.000 0.000 0.221 74 T C 0.587 175.400 174.700 0.187 0.000 0.896 74 T CA -0.921 61.303 62.100 0.208 0.000 0.928 74 T CB -0.847 68.046 68.868 0.043 0.000 1.369 74 T HN 0.499 nan 8.240 nan 0.000 0.836 75 K N 0.363 120.941 120.400 0.297 0.000 2.350 75 K HA 0.441 4.761 4.320 0.000 0.000 0.279 75 K C 1.228 177.949 176.600 0.201 0.000 1.027 75 K CA -0.016 56.394 56.287 0.205 0.000 0.969 75 K CB 0.348 32.959 32.500 0.187 0.000 0.954 75 K HN 0.409 nan 8.250 nan 0.000 0.474 76 G N 1.886 110.747 108.800 0.100 0.000 2.179 76 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 76 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 76 G C 0.248 175.163 174.900 0.026 0.000 0.977 76 G CA 0.510 45.649 45.100 0.064 0.000 0.641 76 G HN 0.540 nan 8.290 nan 0.000 0.533 77 L N -0.607 120.610 121.223 -0.011 0.000 2.650 77 L HA 0.411 4.751 4.340 0.000 0.000 0.207 77 L C 2.003 178.845 176.870 -0.046 0.000 1.508 77 L CA 0.225 55.025 54.840 -0.067 0.000 2.903 77 L CB -0.448 41.501 42.059 -0.183 0.000 2.706 77 L HN 0.070 nan 8.230 nan 0.000 0.946 78 D N 0.040 120.403 120.400 -0.061 0.000 2.350 78 D HA 0.043 4.683 4.640 0.000 0.000 0.213 78 D C 1.203 177.497 176.300 -0.010 0.000 1.031 78 D CA 0.762 54.735 54.000 -0.045 0.000 0.861 78 D CB 0.240 40.996 40.800 -0.073 0.000 0.926 78 D HN 0.623 nan 8.370 nan 0.000 0.520 79 G N 1.187 109.997 108.800 0.015 0.000 2.273 79 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 79 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 79 G C 0.045 174.975 174.900 0.050 0.000 1.047 79 G CA 0.110 45.240 45.100 0.049 0.000 0.869 79 G HN 0.414 nan 8.290 nan 0.000 0.502 80 R N -0.663 119.860 120.500 0.039 0.000 2.607 80 R HA 0.482 4.822 4.340 0.000 0.000 0.261 80 R C -0.262 176.072 176.300 0.057 0.000 1.051 80 R CA -0.913 55.208 56.100 0.034 0.000 1.110 80 R CB 0.598 30.899 30.300 0.001 0.000 1.158 80 R HN 0.170 nan 8.270 nan 0.000 0.543 81 N N 1.047 119.775 118.700 0.046 0.000 2.417 81 N HA 0.299 5.039 4.740 0.000 0.000 0.274 81 N C -0.865 174.626 175.510 -0.032 0.000 0.987 81 N CA -0.311 52.763 53.050 0.041 0.000 0.912 81 N CB 2.012 40.562 38.487 0.105 0.000 1.177 81 N HN 0.308 nan 8.380 nan 0.000 0.490 82 V N -0.589 119.265 119.914 -0.100 0.000 3.074 82 V HA 0.602 4.722 4.120 0.000 0.000 0.314 82 V C -0.193 175.773 176.094 -0.213 0.000 1.117 82 V CA -1.098 61.123 62.300 -0.131 0.000 1.014 82 V CB 2.316 34.065 31.823 -0.124 0.000 1.057 82 V HN 0.407 nan 8.190 nan 0.000 0.438 83 K N 1.083 121.356 120.400 -0.211 0.000 2.293 83 K HA 0.681 5.001 4.320 0.000 0.000 0.267 83 K C -0.669 175.720 176.600 -0.353 0.000 1.010 83 K CA -0.113 56.020 56.287 -0.258 0.000 0.875 83 K CB 1.293 33.699 32.500 -0.157 0.000 1.106 83 K HN 1.012 nan 8.250 nan 0.000 0.450 84 T N 4.259 118.456 114.554 -0.595 0.000 2.856 84 T HA 0.435 4.785 4.350 0.000 0.000 0.283 84 T C -1.327 173.030 174.700 -0.572 0.000 1.008 84 T CA -0.765 60.913 62.100 -0.704 0.000 0.997 84 T CB 0.956 69.172 68.868 -1.086 0.000 0.992 84 T HN 0.383 nan 8.240 nan 0.000 0.454 85 L N 3.532 124.531 121.223 -0.372 0.000 2.470 85 L HA 0.654 4.994 4.340 0.000 0.000 0.268 85 L C -1.585 175.096 176.870 -0.315 0.000 0.964 85 L CA -0.755 53.956 54.840 -0.214 0.000 0.839 85 L CB 1.819 43.777 42.059 -0.168 0.000 1.276 85 L HN 0.456 nan 8.230 nan 0.000 0.403 86 V N 3.336 123.075 119.914 -0.292 0.000 2.448 86 V HA 0.715 4.835 4.120 0.000 0.000 0.295 86 V C 0.223 176.124 176.094 -0.322 0.000 1.025 86 V CA -0.343 61.666 62.300 -0.486 0.000 0.859 86 V CB 1.944 33.296 31.823 -0.785 0.000 0.988 86 V HN 0.914 nan 8.190 nan 0.000 0.431 87 T N -0.055 114.298 114.554 -0.336 0.000 2.865 87 T HA 0.661 5.011 4.350 0.000 0.000 0.294 87 T C -1.308 173.257 174.700 -0.225 0.000 1.119 87 T CA -0.797 61.179 62.100 -0.207 0.000 1.007 87 T CB 1.639 70.454 68.868 -0.088 0.000 1.225 87 T HN 0.443 nan 8.240 nan 0.000 0.515 88 W N 0.717 122.029 121.300 0.020 0.000 2.391 88 W HA 0.570 5.230 4.660 0.000 0.000 0.311 88 W C 0.415 176.940 176.519 0.011 0.000 1.087 88 W CA -0.449 56.918 57.345 0.038 0.000 1.209 88 W CB 1.175 30.678 29.460 0.072 0.000 1.273 88 W HN 0.829 nan 8.180 nan 0.000 0.482 89 E N 3.458 123.830 120.200 0.287 0.000 2.489 89 E HA 0.426 4.776 4.350 0.000 0.000 0.232 89 E C 0.861 177.547 176.600 0.144 0.000 0.990 89 E CA 0.347 56.832 56.400 0.142 0.000 0.768 89 E CB -0.086 29.647 29.700 0.055 0.000 1.270 89 E HN 0.678 nan 8.360 nan 0.000 0.423 90 G N 4.829 113.706 108.800 0.127 0.000 2.595 90 G HA2 -0.439 3.521 3.960 0.000 0.000 0.297 90 G HA3 -0.439 3.521 3.960 0.000 0.000 0.297 90 G C 0.447 175.407 174.900 0.098 0.000 1.181 90 G CA 0.531 45.670 45.100 0.065 0.000 0.963 90 G HN 0.721 nan 8.290 nan 0.000 0.541 91 N N -0.379 118.397 118.700 0.126 0.000 2.282 91 N HA 0.423 5.163 4.740 0.000 0.000 0.240 91 N C 0.016 175.799 175.510 0.455 0.000 1.182 91 N CA 0.707 53.880 53.050 0.204 0.000 0.874 91 N CB 0.937 39.483 38.487 0.099 0.000 1.126 91 N HN 0.572 nan 8.380 nan 0.000 0.516 92 T N 1.016 115.806 114.554 0.392 0.000 2.799 92 T HA 0.276 4.627 4.350 0.000 0.000 0.286 92 T C -0.586 174.331 174.700 0.363 0.000 0.973 92 T CA -0.538 61.786 62.100 0.372 0.000 1.035 92 T CB 1.674 70.614 68.868 0.119 0.000 0.932 92 T HN 0.098 nan 8.240 nan 0.000 0.469 93 L N 5.044 126.369 121.223 0.169 0.000 2.281 93 L HA 0.502 4.842 4.340 0.000 0.000 0.285 93 L C -0.769 176.006 176.870 -0.159 0.000 1.074 93 L CA -0.127 54.541 54.840 -0.286 0.000 0.817 93 L CB 0.544 42.356 42.059 -0.411 0.000 1.168 93 L HN 0.433 nan 8.230 nan 0.000 0.434 94 V N 4.903 124.643 119.914 -0.290 0.000 2.459 94 V HA 0.414 4.534 4.120 0.000 0.000 0.295 94 V C -0.402 175.343 176.094 -0.582 0.000 1.029 94 V CA -0.636 61.477 62.300 -0.312 0.000 0.874 94 V CB 1.537 33.255 31.823 -0.175 0.000 0.985 94 V HN 0.913 nan 8.190 nan 0.000 0.438 95 C N 6.839 125.642 119.300 -0.828 0.000 2.369 95 C HA 0.848 5.308 4.460 0.000 0.000 0.322 95 C C -0.284 174.310 174.990 -0.661 0.000 1.258 95 C CA -0.407 57.989 59.018 -1.037 0.000 1.487 95 C CB 0.440 26.884 27.740 -2.161 0.000 2.165 95 C HN 0.887 nan 8.230 nan 0.000 0.483 96 V N 4.754 124.391 119.914 -0.462 0.000 2.513 96 V HA 0.646 4.766 4.120 0.000 0.000 0.299 96 V C -0.720 175.195 176.094 -0.298 0.000 1.035 96 V CA -0.334 61.781 62.300 -0.308 0.000 0.889 96 V CB 1.575 33.272 31.823 -0.211 0.000 0.988 96 V HN 0.902 nan 8.190 nan 0.000 0.440 97 Q N 2.999 122.669 119.800 -0.218 0.000 2.456 97 Q HA 0.456 4.796 4.340 0.000 0.000 0.252 97 Q C -0.927 174.993 176.000 -0.134 0.000 1.042 97 Q CA -0.412 55.278 55.803 -0.188 0.000 0.766 97 Q CB 1.892 30.558 28.738 -0.119 0.000 1.196 97 Q HN 0.742 nan 8.270 nan 0.000 0.504 98 K N 1.163 121.477 120.400 -0.144 0.000 2.276 98 K HA 0.646 4.966 4.320 0.000 0.000 0.283 98 K C 0.268 176.814 176.600 -0.089 0.000 1.044 98 K CA 0.111 56.336 56.287 -0.104 0.000 0.944 98 K CB 1.184 33.622 32.500 -0.103 0.000 1.012 98 K HN 0.705 nan 8.250 nan 0.000 0.472 99 G N 0.739 109.501 108.800 -0.064 0.000 2.441 99 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 99 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 99 G C -0.171 174.707 174.900 -0.038 0.000 1.200 99 G CA -0.466 44.604 45.100 -0.050 0.000 0.947 99 G HN 0.464 nan 8.290 nan 0.000 0.484 100 E N 0.263 120.444 120.200 -0.031 0.000 2.072 100 E HA 0.002 4.352 4.350 0.000 0.000 0.190 100 E C 0.410 176.994 176.600 -0.027 0.000 0.982 100 E CA 0.783 57.168 56.400 -0.026 0.000 0.803 100 E CB -0.085 29.602 29.700 -0.022 0.000 0.755 100 E HN 0.236 nan 8.360 nan 0.000 0.453 101 K N 2.266 122.648 120.400 -0.030 0.000 2.368 101 K HA 0.116 4.436 4.320 0.000 0.000 0.282 101 K C -0.092 176.494 176.600 -0.022 0.000 1.035 101 K CA 0.115 56.385 56.287 -0.027 0.000 0.973 101 K CB 0.605 33.086 32.500 -0.032 0.000 0.957 101 K HN 0.142 nan 8.250 nan 0.000 0.474 102 E N 1.819 122.009 120.200 -0.016 0.000 2.331 102 E HA 0.014 4.364 4.350 0.000 0.000 0.272 102 E C 0.215 176.813 176.600 -0.002 0.000 1.036 102 E CA -0.397 55.996 56.400 -0.013 0.000 0.864 102 E CB 0.368 30.062 29.700 -0.010 0.000 1.035 102 E HN 0.401 nan 8.360 nan 0.000 0.408 103 N N 1.935 120.632 118.700 -0.006 0.000 2.747 103 N HA -0.202 4.538 4.740 0.000 0.000 0.249 103 N C -1.009 174.515 175.510 0.023 0.000 1.107 103 N CA 0.670 53.722 53.050 0.004 0.000 0.707 103 N CB -0.635 37.862 38.487 0.017 0.000 1.054 103 N HN 0.491 nan 8.380 nan 0.000 0.555 104 R N -0.004 120.502 120.500 0.011 0.000 2.265 104 R HA 0.574 4.914 4.340 0.000 0.000 0.319 104 R C 0.646 176.953 176.300 0.012 0.000 1.006 104 R CA 0.424 56.551 56.100 0.044 0.000 0.880 104 R CB 0.501 30.816 30.300 0.025 0.000 1.077 104 R HN 0.301 nan 8.270 nan 0.000 0.454 105 G N 3.568 112.409 108.800 0.069 0.000 2.360 105 G HA2 0.244 4.204 3.960 0.000 0.000 0.276 105 G HA3 0.244 4.204 3.960 0.000 0.000 0.276 105 G C -2.072 172.902 174.900 0.125 0.000 1.256 105 G CA -0.385 44.691 45.100 -0.040 0.000 0.890 105 G HN 0.654 nan 8.290 nan 0.000 0.486 106 W N -0.960 120.314 121.300 -0.043 0.000 3.059 106 W HA 0.774 5.434 4.660 0.000 0.000 0.329 106 W C -1.720 174.785 176.519 -0.024 0.000 1.246 106 W CA -1.121 56.200 57.345 -0.040 0.000 1.190 106 W CB 1.023 30.443 29.460 -0.067 0.000 1.423 106 W HN 0.644 nan 8.180 nan 0.000 0.571 107 K N 1.402 122.075 120.400 0.455 0.000 2.468 107 K HA 0.416 4.736 4.320 0.000 0.000 0.252 107 K C -1.331 175.589 176.600 0.533 0.000 0.932 107 K CA -0.725 55.814 56.287 0.419 0.000 0.794 107 K CB 3.227 35.941 32.500 0.356 0.000 1.241 107 K HN 0.473 nan 8.250 nan 0.000 0.428 108 Q N 3.125 123.230 119.800 0.507 0.000 2.285 108 Q HA 0.515 4.855 4.340 0.000 0.000 0.269 108 Q C -2.057 174.206 176.000 0.438 0.000 1.030 108 Q CA -0.777 55.201 55.803 0.292 0.000 0.788 108 Q CB 1.436 30.258 28.738 0.140 0.000 1.266 108 Q HN 0.656 nan 8.270 nan 0.000 0.438 109 W N 1.821 123.195 121.300 0.124 0.000 3.137 109 W HA 0.727 5.387 4.660 0.000 0.000 0.324 109 W C -2.175 174.442 176.519 0.164 0.000 1.253 109 W CA -0.981 56.464 57.345 0.168 0.000 1.183 109 W CB 0.557 30.109 29.460 0.155 0.000 1.424 109 W HN 0.277 nan 8.180 nan 0.000 0.566 110 V N 2.601 122.735 119.914 0.368 0.000 2.547 110 V HA 0.511 4.631 4.120 0.000 0.000 0.299 110 V C -0.514 175.816 176.094 0.393 0.000 1.040 110 V CA -0.796 61.669 62.300 0.274 0.000 0.913 110 V CB 1.589 33.561 31.823 0.247 0.000 0.992 110 V HN 0.554 nan 8.190 nan 0.000 0.449 111 E N 2.536 122.976 120.200 0.401 0.000 2.265 111 E HA 0.522 4.873 4.350 0.000 0.000 0.262 111 E C 0.490 177.271 176.600 0.301 0.000 0.889 111 E CA 0.396 56.998 56.400 0.337 0.000 0.789 111 E CB 1.812 31.699 29.700 0.311 0.000 1.221 111 E HN 0.907 nan 8.360 nan 0.000 0.414 112 G N 4.637 113.569 108.800 0.221 0.000 2.596 112 G HA2 -0.340 3.620 3.960 0.000 0.000 0.304 112 G HA3 -0.340 3.620 3.960 0.000 0.000 0.304 112 G C 0.201 175.226 174.900 0.209 0.000 1.189 112 G CA 0.672 45.882 45.100 0.182 0.000 0.986 112 G HN 0.658 nan 8.290 nan 0.000 0.548 113 D N 1.012 121.532 120.400 0.200 0.000 2.593 113 D HA 0.295 4.935 4.640 0.000 0.000 0.241 113 D C 0.349 176.843 176.300 0.324 0.000 1.257 113 D CA 0.064 54.199 54.000 0.225 0.000 0.828 113 D CB 0.078 40.939 40.800 0.101 0.000 1.049 113 D HN 0.591 nan 8.370 nan 0.000 0.490 114 K N 0.368 120.942 120.400 0.290 0.000 2.259 114 K HA 0.466 4.786 4.320 0.000 0.000 0.252 114 K C -1.067 175.512 176.600 -0.035 0.000 0.936 114 K CA -1.111 55.252 56.287 0.126 0.000 0.810 114 K CB 2.648 35.096 32.500 -0.088 0.000 1.143 114 K HN -0.035 nan 8.250 nan 0.000 0.427 115 L N 3.355 124.389 121.223 -0.315 0.000 2.272 115 L HA 0.375 4.715 4.340 0.000 0.000 0.289 115 L C -1.573 174.887 176.870 -0.683 0.000 1.032 115 L CA -0.207 54.249 54.840 -0.640 0.000 0.810 115 L CB 0.322 41.680 42.059 -1.168 0.000 1.205 115 L HN 0.431 nan 8.230 nan 0.000 0.422 116 Y N 5.445 125.319 120.300 -0.711 0.000 2.360 116 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 116 Y C -0.483 174.889 175.900 -0.880 0.000 1.039 116 Y CA -0.661 56.891 58.100 -0.915 0.000 1.109 116 Y CB 1.824 39.291 38.460 -1.655 0.000 1.201 116 Y HN 0.505 nan 8.280 nan 0.000 0.458 117 L N 3.226 124.210 121.223 -0.397 0.000 2.410 117 L HA 0.547 4.887 4.340 0.000 0.000 0.270 117 L C -1.126 175.696 176.870 -0.081 0.000 0.983 117 L CA -0.826 53.885 54.840 -0.214 0.000 0.822 117 L CB 2.063 44.009 42.059 -0.189 0.000 1.285 117 L HN 0.722 nan 8.230 nan 0.000 0.409 118 E N 4.535 124.783 120.200 0.081 0.000 2.191 118 E HA 0.592 4.942 4.350 0.000 0.000 0.263 118 E C -1.732 174.927 176.600 0.099 0.000 0.881 118 E CA -0.542 55.935 56.400 0.129 0.000 0.757 118 E CB 1.235 31.117 29.700 0.304 0.000 1.147 118 E HN 0.683 nan 8.360 nan 0.000 0.414 119 L N 3.650 124.844 121.223 -0.049 0.000 2.322 119 L HA 0.552 4.892 4.340 0.000 0.000 0.281 119 L C -0.165 176.646 176.870 -0.098 0.000 1.014 119 L CA -0.621 54.111 54.840 -0.180 0.000 0.815 119 L CB 1.919 43.538 42.059 -0.735 0.000 1.247 119 L HN 0.582 nan 8.230 nan 0.000 0.421 120 T N -1.144 113.474 114.554 0.108 0.000 2.893 120 T HA 0.675 5.025 4.350 0.000 0.000 0.291 120 T C -0.889 174.007 174.700 0.325 0.000 1.028 120 T CA -0.841 61.377 62.100 0.196 0.000 0.995 120 T CB 1.912 70.851 68.868 0.119 0.000 1.051 120 T HN 0.670 nan 8.240 nan 0.000 0.470 121 C N 1.989 121.448 119.300 0.265 0.000 3.018 121 C HA 0.689 5.149 4.460 0.000 0.000 0.413 121 C C 1.223 176.264 174.990 0.084 0.000 1.015 121 C CA 0.994 60.103 59.018 0.151 0.000 1.233 121 C CB 0.083 27.862 27.740 0.066 0.000 1.630 121 C HN 1.849 nan 8.230 nan 0.000 0.532 122 G N 6.118 114.945 108.800 0.046 0.000 2.596 122 G HA2 -0.287 3.673 3.960 0.000 0.000 0.304 122 G HA3 -0.287 3.673 3.960 0.000 0.000 0.304 122 G C 0.632 175.557 174.900 0.041 0.000 1.189 122 G CA 1.069 46.186 45.100 0.029 0.000 0.986 122 G HN 1.342 nan 8.290 nan 0.000 0.548 123 D N 1.023 121.447 120.400 0.039 0.000 2.349 123 D HA 0.096 4.736 4.640 0.000 0.000 0.214 123 D C 0.372 176.709 176.300 0.061 0.000 1.063 123 D CA 0.413 54.438 54.000 0.042 0.000 0.847 123 D CB 0.081 40.899 40.800 0.029 0.000 0.933 123 D HN 0.448 nan 8.370 nan 0.000 0.513 124 Q N 0.996 120.848 119.800 0.086 0.000 2.257 124 Q HA 0.438 4.778 4.340 0.000 0.000 0.255 124 Q C -0.347 175.743 176.000 0.150 0.000 0.920 124 Q CA -0.713 55.161 55.803 0.117 0.000 0.927 124 Q CB 2.773 31.594 28.738 0.139 0.000 1.229 124 Q HN -0.004 nan 8.270 nan 0.000 0.433 125 V N 1.437 121.423 119.914 0.120 0.000 2.555 125 V HA 0.446 4.567 4.120 0.000 0.000 0.302 125 V C -0.372 175.777 176.094 0.091 0.000 1.038 125 V CA -0.909 61.451 62.300 0.100 0.000 0.887 125 V CB 2.120 33.993 31.823 0.083 0.000 0.991 125 V HN 0.939 nan 8.190 nan 0.000 0.434 126 C N 6.307 125.631 119.300 0.038 0.000 2.369 126 C HA 0.708 5.168 4.460 0.000 0.000 0.322 126 C C -0.158 174.825 174.990 -0.011 0.000 1.258 126 C CA -0.678 58.356 59.018 0.026 0.000 1.487 126 C CB 0.643 28.386 27.740 0.005 0.000 2.165 126 C HN 0.993 nan 8.230 nan 0.000 0.483 127 R N 4.571 125.073 120.500 0.003 0.000 2.387 127 R HA 0.563 4.903 4.340 0.000 0.000 0.314 127 R C -0.772 175.484 176.300 -0.073 0.000 0.958 127 R CA -0.283 55.816 56.100 -0.002 0.000 0.846 127 R CB 1.580 31.910 30.300 0.050 0.000 1.147 127 R HN 0.746 nan 8.270 nan 0.000 0.447 128 Q N 1.528 121.259 119.800 -0.114 0.000 2.394 128 Q HA 0.589 4.929 4.340 0.000 0.000 0.273 128 Q C -1.098 174.766 176.000 -0.228 0.000 1.089 128 Q CA -1.104 54.574 55.803 -0.209 0.000 0.812 128 Q CB 3.289 31.914 28.738 -0.190 0.000 1.353 128 Q HN 0.258 nan 8.270 nan 0.000 0.438 129 V N 1.861 121.560 119.914 -0.359 0.000 2.709 129 V HA 0.600 4.721 4.120 0.000 0.000 0.308 129 V C -1.191 174.668 176.094 -0.391 0.000 1.062 129 V CA -0.707 61.337 62.300 -0.427 0.000 0.901 129 V CB 1.254 32.806 31.823 -0.451 0.000 1.003 129 V HN 0.587 nan 8.190 nan 0.000 0.425 130 F N 1.816 121.569 119.950 -0.328 0.000 2.593 130 F HA 0.687 5.214 4.527 0.000 0.000 0.320 130 F C 0.041 175.848 175.800 0.012 0.000 1.060 130 F CA -0.959 56.971 58.000 -0.116 0.000 0.940 130 F CB 2.115 41.086 39.000 -0.050 0.000 1.268 130 F HN 0.288 nan 8.300 nan 0.000 0.475 131 K N 1.589 122.163 120.400 0.290 0.000 2.270 131 K HA 0.370 4.690 4.320 0.000 0.000 0.255 131 K C -0.844 175.893 176.600 0.228 0.000 0.936 131 K CA -0.892 55.537 56.287 0.236 0.000 0.809 131 K CB 1.777 34.326 32.500 0.082 0.000 1.131 131 K HN 0.648 nan 8.250 nan 0.000 0.427 132 K N 3.172 123.593 120.400 0.035 0.000 2.350 132 K HA 0.015 4.335 4.320 0.000 0.000 0.279 132 K C -0.268 176.173 176.600 -0.265 0.000 1.027 132 K CA -0.109 55.865 56.287 -0.522 0.000 0.969 132 K CB 0.580 32.513 32.500 -0.945 0.000 0.954 132 K HN 0.523 nan 8.250 nan 0.000 0.474 133 K N 0.000 120.237 120.400 -0.272 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 133 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543